Showing metabocard for Cholyl-L-dopa (MMDBc0057231)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-11-10 23:34:10 UTC
Update Date2024-04-30 20:56:37 UTC
Metabolite IDMMDBc0057231
Metabolite Identification
Common NameCholyl-L-dopa
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000564a5c225360>


  Mrv1652308302119412D          

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M  END
Download

3D MOL for #<Metabolite:0x0000564a5c225360>

HMDB0242386
     RDKit          3D
Cholyl-L-dopa
 91 95  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for #<Metabolite:0x0000564a5c225360>


  Mrv1652308302119412D          

 42 46  0  0  0  0            999 V2000
    9.2792   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -3.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -4.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 12 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057231

> <DATABASE_NAME>
MIME

> <SMILES>
CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H49NO8/c1-17(4-9-29(40)34-24(31(41)42)12-18-5-8-25(36)26(37)13-18)21-6-7-22-30-23(16-28(39)33(21,22)3)32(2)11-10-20(35)14-19(32)15-27(30)38/h5,8,13,17,19-24,27-28,30,35-39H,4,6-7,9-12,14-16H2,1-3H3,(H,34,40)(H,41,42)

> <INCHI_KEY>
BKUPZHCMTLXWET-UHFFFAOYSA-N

> <FORMULA>
C33H49NO8

> <MOLECULAR_WEIGHT>
587.754

> <EXACT_MASS>
587.345817542

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.07583006588096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.9951711836666655

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.287042387100357

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.515662775403055

> <JCHEM_PKA_STRONGEST_BASIC>
-0.158744906854147

> <JCHEM_POLAR_SURFACE_AREA>
167.55

> <JCHEM_REFRACTIVITY>
156.66749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x0000564a5c225360>

HMDB0242386
     RDKit          3D
Cholyl-L-dopa
 91 95  0  0  0  0  0  0  0  0999 V2000
    0.8428    2.9426   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    2.3515   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    1.9135   -2.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.8733   -2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    0.9300   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    1.8336   -0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095   -0.1922   -1.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -0.1797   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    0.3009   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7231    0.3030   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328   -0.7603    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6344   -0.7605    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7771    0.3042    1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7917    0.2924    2.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028    1.3609    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468    2.4620    2.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3049    1.0047   -3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    0.0284   -2.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6371   -0.4987   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2997   -2.2684   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7385   -1.4194    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7309   -2.1343    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524   -1.0486    2.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775   -1.6542    3.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    0.0062    2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4564    0.9700    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4502   -0.6475   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    3.7283   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.3642    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    3.6494   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    3.3714   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    2.8554   -2.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    1.8227   -3.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9284   -0.1819   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -0.9629   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5139   -1.5772   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3197   -1.5818    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6479    2.5377    3.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    2.1741    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -2.7222    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    2.3933   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    1.7944   -3.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    0.4544   -3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    0.3343   -3.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -0.9975   -3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253    1.3947   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609    0.0025   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -2.1589   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   -3.7335   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9421   -2.1041   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3891   -1.4901    3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -2.8638    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -1.7757    3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -1.2749    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 42 89  1  0
 42 90  1  0
 42 91  1  0
M  END
Download

PDB for #<Metabolite:0x0000564a5c225360>

HEADER    PROTEIN                                 30-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-AUG-21         0                                  
HETATM    1  O   UNK     0      17.321  -6.100   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.988  -5.330   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.654  -6.100   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.988  -3.790   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      14.654  -3.020   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      13.320  -3.790   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.320  -5.330   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.987  -3.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.653  -3.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.319  -1.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.986  -3.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.825  -5.322   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.318  -5.642   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.548  -4.308   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.042  -3.988   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.011  -5.133   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.487  -6.597   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.505  -4.812   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.029  -3.348   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.477  -3.028   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.953  -1.563   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.459  -1.243   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.077  -0.419   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.584  -0.739   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.060  -2.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.090  -1.059   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.566  -2.524   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.596  -1.379   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.103  -1.699   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.133  -0.555   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.579  -3.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.723  -2.133   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.321  -3.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.655  -3.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.989  -3.020   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.322  -3.790   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.322  -5.330   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      22.656  -6.100   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.989  -6.100   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.989  -7.640   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      18.655  -5.330   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   16   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   12   15   33                                             
CONECT   33   32                                                            
CONECT   34    4   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END
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3D PDB for #<Metabolite:0x0000564a5c225360>

COMPND    HMDB0242386
HETATM    1  C1  UNL     1       0.843   2.943  -0.504  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.352   2.352  -1.749  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.384   1.913  -2.724  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.365   0.873  -2.494  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.385   0.930  -1.464  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.508   1.834  -0.644  1.00  0.00           O  
HETATM    7  N1  UNL     1       4.310  -0.192  -1.447  1.00  0.00           N  
HETATM    8  C6  UNL     1       5.352  -0.180  -0.436  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.655   0.301  -1.045  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.723   0.303  -0.041  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.633  -0.760   0.051  1.00  0.00           C  
HETATM   12  C10 UNL     1       9.634  -0.760   0.985  1.00  0.00           C  
HETATM   13  C11 UNL     1       9.777   0.304   1.878  1.00  0.00           C  
HETATM   14  O2  UNL     1      10.792   0.292   2.815  1.00  0.00           O  
HETATM   15  C12 UNL     1       8.903   1.361   1.817  1.00  0.00           C  
HETATM   16  O3  UNL     1       8.947   2.462   2.646  1.00  0.00           O  
HETATM   17  C13 UNL     1       7.890   1.334   0.852  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.516  -1.479   0.178  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.795  -2.452  -0.245  1.00  0.00           O  
HETATM   20  O5  UNL     1       6.390  -1.774   1.195  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.917   1.620  -1.747  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.305   1.005  -3.076  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.449   0.028  -2.757  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.722   0.323  -1.329  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.637  -0.499  -0.599  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.874  -1.923  -0.936  1.00  0.00           C  
HETATM   27  O6  UNL     1      -3.111  -2.828  -0.163  1.00  0.00           O  
HETATM   28  C21 UNL     1      -5.300  -2.268  -0.461  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.738  -1.419   0.661  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.731  -2.134   1.592  1.00  0.00           C  
HETATM   31  C24 UNL     1      -7.452  -1.049   2.339  1.00  0.00           C  
HETATM   32  O7  UNL     1      -8.278  -1.654   3.284  1.00  0.00           O  
HETATM   33  C25 UNL     1      -6.598   0.006   2.935  1.00  0.00           C  
HETATM   34  C26 UNL     1      -5.336   0.343   2.235  1.00  0.00           C  
HETATM   35  C27 UNL     1      -4.670  -0.875   1.572  1.00  0.00           C  
HETATM   36  C28 UNL     1      -4.351  -1.826   2.711  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.388  -0.508   0.916  1.00  0.00           C  
HETATM   38  C30 UNL     1      -2.855   0.840   1.221  1.00  0.00           C  
HETATM   39  C31 UNL     1      -1.456   0.970   0.646  1.00  0.00           C  
HETATM   40  O8  UNL     1      -0.621   0.272   1.510  1.00  0.00           O  
HETATM   41  C32 UNL     1      -1.305   0.573  -0.779  1.00  0.00           C  
HETATM   42  C33 UNL     1      -0.450  -0.647  -0.980  1.00  0.00           C  
HETATM   43  H1  UNL     1       0.101   3.728  -0.082  1.00  0.00           H  
HETATM   44  H2  UNL     1       1.120   2.364   0.342  1.00  0.00           H  
HETATM   45  H3  UNL     1       1.692   3.649  -0.758  1.00  0.00           H  
HETATM   46  H4  UNL     1       0.014   3.371  -2.288  1.00  0.00           H  
HETATM   47  H5  UNL     1       2.056   2.855  -2.986  1.00  0.00           H  
HETATM   48  H6  UNL     1       0.911   1.823  -3.780  1.00  0.00           H  
HETATM   49  H7  UNL     1       2.996   0.844  -3.485  1.00  0.00           H  
HETATM   50  H8  UNL     1       1.928  -0.182  -2.565  1.00  0.00           H  
HETATM   51  H9  UNL     1       4.239  -0.963  -2.114  1.00  0.00           H  
HETATM   52  H10 UNL     1       5.019   0.572   0.344  1.00  0.00           H  
HETATM   53  H11 UNL     1       6.905  -0.433  -1.868  1.00  0.00           H  
HETATM   54  H12 UNL     1       6.526   1.305  -1.529  1.00  0.00           H  
HETATM   55  H13 UNL     1       8.514  -1.577  -0.641  1.00  0.00           H  
HETATM   56  H14 UNL     1      10.320  -1.582   1.027  1.00  0.00           H  
HETATM   57  H15 UNL     1      10.951   1.020   3.483  1.00  0.00           H  
HETATM   58  H16 UNL     1       9.648   2.538   3.357  1.00  0.00           H  
HETATM   59  H17 UNL     1       7.213   2.174   0.827  1.00  0.00           H  
HETATM   60  H18 UNL     1       6.640  -2.722   1.458  1.00  0.00           H  
HETATM   61  H19 UNL     1      -1.773   2.393  -1.620  1.00  0.00           H  
HETATM   62  H20 UNL     1      -1.632   1.794  -3.778  1.00  0.00           H  
HETATM   63  H21 UNL     1      -0.477   0.454  -3.567  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.348   0.334  -3.366  1.00  0.00           H  
HETATM   65  H23 UNL     1      -2.225  -0.998  -3.010  1.00  0.00           H  
HETATM   66  H24 UNL     1      -3.125   1.395  -1.356  1.00  0.00           H  
HETATM   67  H25 UNL     1      -4.661   0.002  -0.661  1.00  0.00           H  
HETATM   68  H26 UNL     1      -3.789  -2.159  -2.024  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.469  -3.734  -0.289  1.00  0.00           H  
HETATM   70  H28 UNL     1      -5.942  -2.104  -1.376  1.00  0.00           H  
HETATM   71  H29 UNL     1      -5.403  -3.343  -0.220  1.00  0.00           H  
HETATM   72  H30 UNL     1      -6.372  -0.584   0.229  1.00  0.00           H  
HETATM   73  H31 UNL     1      -7.476  -2.620   0.897  1.00  0.00           H  
HETATM   74  H32 UNL     1      -6.269  -2.891   2.218  1.00  0.00           H  
HETATM   75  H33 UNL     1      -8.166  -0.565   1.606  1.00  0.00           H  
HETATM   76  H34 UNL     1      -8.965  -0.987   3.586  1.00  0.00           H  
HETATM   77  H35 UNL     1      -7.212   0.957   2.963  1.00  0.00           H  
HETATM   78  H36 UNL     1      -6.450  -0.221   4.033  1.00  0.00           H  
HETATM   79  H37 UNL     1      -4.670   0.870   2.923  1.00  0.00           H  
HETATM   80  H38 UNL     1      -5.593   1.044   1.387  1.00  0.00           H  
HETATM   81  H39 UNL     1      -3.389  -1.490   3.158  1.00  0.00           H  
HETATM   82  H40 UNL     1      -4.241  -2.864   2.402  1.00  0.00           H  
HETATM   83  H41 UNL     1      -5.093  -1.776   3.527  1.00  0.00           H  
HETATM   84  H42 UNL     1      -2.625  -1.275   1.090  1.00  0.00           H  
HETATM   85  H43 UNL     1      -2.727   0.945   2.336  1.00  0.00           H  
HETATM   86  H44 UNL     1      -3.450   1.682   0.824  1.00  0.00           H  
HETATM   87  H45 UNL     1      -1.215   2.042   0.755  1.00  0.00           H  
HETATM   88  H46 UNL     1      -1.036  -0.021   2.333  1.00  0.00           H  
HETATM   89  H47 UNL     1       0.602  -0.475  -0.673  1.00  0.00           H  
HETATM   90  H48 UNL     1      -0.442  -1.016  -2.018  1.00  0.00           H  
HETATM   91  H49 UNL     1      -0.768  -1.530  -0.388  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   21   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6    6    7
CONECT    7    8   51
CONECT    8    9   18   52
CONECT    9   10   53   54
CONECT   10   11   11   17
CONECT   11   12   55
CONECT   12   13   13   56
CONECT   13   14   15
CONECT   14   57
CONECT   15   16   17   17
CONECT   16   58
CONECT   17   59
CONECT   18   19   19   20
CONECT   20   60
CONECT   21   22   41   61
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   25   41   66
CONECT   25   26   37   67
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   70   71
CONECT   29   30   35   72
CONECT   30   31   73   74
CONECT   31   32   33   75
CONECT   32   76
CONECT   33   34   77   78
CONECT   34   35   79   80
CONECT   35   36   37
CONECT   36   81   82   83
CONECT   37   38   84
CONECT   38   39   85   86
CONECT   39   40   41   87
CONECT   40   88
CONECT   41   42
CONECT   42   89   90   91
END
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SMILES for #<Metabolite:0x0000564a5c225360>

CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
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INCHI for #<Metabolite:0x0000564a5c225360>

InChI=1S/C33H49NO8/c1-17(4-9-29(40)34-24(31(41)42)12-18-5-8-25(36)26(37)13-18)21-6-7-22-30-23(16-28(39)33(21,22)3)32(2)11-10-20(35)14-19(32)15-27(30)38/h5,8,13,17,19-24,27-28,30,35-39H,4,6-7,9-12,14-16H2,1-3H3,(H,34,40)(H,41,42)
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Synonyms
ValueSource
3-(3,4-Dihydroxyphenyl)-2-[(1-hydroxy-4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}pentylidene)amino]propanoateHMDB
Molecular FormulaC33H49NO8
Average Mass587.754
Monoisotopic Mass587.345817542
IUPAC Name3-(3,4-dihydroxyphenyl)-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid
Traditional Name3-(3,4-dihydroxyphenyl)-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid
CAS Registry NumberNot Available
SMILES
CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
InChI Identifier
InChI=1S/C33H49NO8/c1-17(4-9-29(40)34-24(31(41)42)12-18-5-8-25(36)26(37)13-18)21-6-7-22-30-23(16-28(39)33(21,22)3)32(2)11-10-20(35)14-19(32)15-27(30)38/h5,8,13,17,19-24,27-28,30,35-39H,4,6-7,9-12,14-16H2,1-3H3,(H,34,40)(H,41,42)
InChI KeyBKUPZHCMTLXWET-UHFFFAOYSA-N